MMsINC Database Search


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MMsINC code: MMs03434374

Type: Neutral
Formula: C₂₃H₂₂N₃O+

SMILES:

O=C(NC(C)c1[n+](c2c([nH]1)cccc2)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21N3O/c1-17(24-23(27)19-12-6-3-7-13-19)22-25-20-14-8-9-15-21(20)26(22)16-18-10-4-2-5-11-18/h2-15,17H,16H2,1H3,(H,24,27)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.34 kcal/mol

Physical Properties
Molecular Weight: 356.449 g/mol	logS: -5.51516	SlogP: 4.3566	Reactive groups: 0

Topological Properties
Globularity: 0.10802	Sterimol/B1: 1.969	Sterimol/B2: 5.29447	Sterimol/B3: 6.46323
Sterimol/B4: 7.01108	Sterimol/L: 15.9426

Surface and Volume Properties
Accessible surface: 633.29	Positive charged surface: 351.538	Negative charged surface: 281.752	Volume: 361.875
Hydrophobic surface: 541.768	Hydrophilic surface: 91.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.